N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine

C20H42N4 — CID 72671794

IUPACN-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine
SMILESCC(C)=CCCC(C)=CCNCCCNCCCCNCCCN
InChIInChI=1S/C20H42N4/c1-19(2)9-6-10-20(3)11-18-24-17-8-16-23-14-5-4-13-22-15-7-12-21/h9,11,22-24H,4-8,10,12-18,21H2,1-3H3
InChIKeyQUTJAVTYFHHIEX-UHFFFAOYSA-N
MW338.58 g/mol
LogP2.97
Rot. Bonds17

About N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine (PubChem CID 72671794) has the molecular formula C20H42N4 and a molecular weight of 338.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine
PubChem CID72671794
Molecular FormulaC20H42N4
Molecular Weight338.58 g/mol
Exact Mass338.34
IUPAC NameN-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine
SMILESCC(C)=CCCC(C)=CCNCCCNCCCCNCCCN
InChIInChI=1S/C20H42N4/c1-19(2)9-6-10-20(3)11-18-24-17-8-16-23-14-5-4-13-22-15-7-12-21/h9,11,22-24H,4-8,10,12-18,21H2,1-3H3
InChIKeyQUTJAVTYFHHIEX-UHFFFAOYSA-N
XLogP2.97
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine (CID 72671794) is N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine is CC(C)=CCCC(C)=CCNCCCNCCCCNCCCN.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine?
The InChIKey is QUTJAVTYFHHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4/c1-19(2)9-6-10-20(3)11-18-24-17-8-16-23-14-5-4-13-22-15-7-12-21/h9,11,22-24H,4-8,10,12-18,21H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine has a molecular weight of 338.58 g/mol, XLogP of 2.97, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 72671794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).